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1.
Stability properties of the homonuclear diatomic one-electron system are investigated by finite-elements methods. Assuming the Born-Oppenheimer approximation and parallel magnetic fields, the computed critical charges for stability and metastability reveal a surprisingly simple dependence on the magnetic field strength B. 相似文献
2.
The torsional barriers and nonlinear optical properties for all phenylpyridine molecules were calculated by using Hartree-Fock
(HF) theory and Becke three-parameter functional (B3LYP) hybrid approaches within the density functional theory framework
with the 6-31++G(d, p) basis set, and via the GAUSSIAN 98W. The torsional barrier computations show that dihedral angle between
the two rings increases with the number of H-H vicinal interactions and torsional barriers with dihedral angles for 3-, 4-phenylpyridines
are too similar for both HF and B3LYP level calculations. Also, HOMO-LUMO energy gaps, polarizabilities, anisotropy of polarizabilities,
and static hyperpolarizabilities are calculated as a function of dihedral angle between benzene and pyridine rings. The study
reveals that the phenylpyridines show very low nonlinear optical properties. The calculated torsional barrier, equilibrium
dihedral angle and molecular dipole moment results for these molecules were compared with available experimental and other
results determining from different computational methods. 相似文献
3.
Molecular dissociation energies of 10 electronic states of alkali molecules of KH, ^7LiD, ^7 LiH, ^6LiH, NaK, NaLi and NaRb are studied using the highest three accurate vibrational energies of each electronic state, and an improved parameter-free analytical formula which is obtained starting from the LeRoy Bernstein vibrational energy expression near the dissociation limit. The results show that as long as the highest three vibrational energies are accurate, the current analytical formula will give accurate theoretical dissociation energies De^theory, which are in excellent agreement with the experimental dissociation energies De^expt. 相似文献
4.
The fluorescence emission spectrum of single peripheral light-harvesting (LH2) complexes of the photosynthetic purple bacterium Rhodopseudomonas acidophila exhibits remarkable dynamics on a time scale of several minutes. Often the spectral properties are quasi-stable; sometimes large spectral jumps to the blue or to the red are observed. To explain the dynamics, every pigment is proposed to be in two conformational substates with different excitation energies, which originate from the conformational state of the protein as a result of pigment-protein interaction. Due to the excitonic coupling in the ring of 18 pigments, the two-state assumption generates a substantial amount of distinct spectroscopic states, which reflect part of the inhomogeneous distributed spectral properties of LH2. To describe the observed dynamics, spontaneous and light-induced transitions are introduced between the two states. For each ‘realization of the disorder’, the spectral properties are calculated using a disordered exciton model combined with the modified Redfield theory to obtain realistic spectral line shapes. The single-molecule fluorescence peak (FLP) distribution, the distribution dependence on the excitation intensity, and the FLP time traces are well described within the framework of this model. 相似文献
5.
Unitarity Schrödinger Equation and Ground State Properties of the Finite Trapped Superfluid Fermi Gases in a BCS-BEC Crossover 下载免费PDF全文
On the basis of quantum hydrodynamical equations we derive a unitarity Schrödinger equation of a finite trapped superfluid Fermi gas valid in the whole interaction regime from BCS superfluid to BEC. This equation is just the Ginzburg-Laudau-type equation for the fermionic Cooper pairs in the BCS side, the Gross-Pitaevskii-type equation for the bosonic dimers in the BEC side, and a unitarity equation for a strongly interacting Fermi superfluid in the unitarity limit. By taking a modified Gauss-like trial wave function, we solve the unitarity Schrödinger equation, calculate the energy, chemical potential, sizes and profiles of the ground-state condensate, and discuss the properties of the ground state in the entire BCS-BEC crossover regimes. 相似文献
6.
Teik-Cheng Lim 《Czechoslovak Journal of Physics》2004,54(9):947-963
Relationship among interatomic potential functions can be useful in shedding insight on the extent of similarity, and in obtaining
a potential function from parameters of another potential function. The 2-body portion of the Biswas-Hamann (BH) and the Kaxiras-Pandey
(KP) potential functions are related by equating both functions, as well as their corresponding derivatives up to the third
order at the equilibrium bond length. Validity of the parametric relationship is verified by plotting the loose form of the
2-body BH potential in terms of KP parameters and comparing it with the KP potential function. The parametric relationships
developed herein are then compared with those that concern other potential functions, with particular emphasis on the scaling
factors. 相似文献
7.
The equilibrium geometry, harmonic frequency and bond dissociation energy of lanthanum monofluoride have been calculated using Density-Functional Theory (DFT), post-HF methods MP2 and CCSD(T) with the energyconsistent relativistic effective core potentials. The possible electronic state and reasonable dissociation limit of the ground state of LaF are determined based on atomic and molecular reaction statics. Potential energy curve scans for the ground state X 1∑+ have been performed at B3LYP and CCSD(T) levels, due to their better results of harmonic frequency and bond dissociation energy. We find that the potential energy calculated with CCSD(T) is about 0.6 eV larger than the bond dissociation energy, when the internuclear distance is as large as 0.8 nm. The problem that single-reference ab initio methods do not meet dissociation limit during calculations of lanthanide heavy-metal elements is analyzed. We propose the calculation scheme to derive the analytical Murrell-Sorbie potential energy function. Vibrotational spectroscopic constants Be, ωe, ωeχe, αe, βe, De and He obtained by the standard Dunham treatment coincide well with the results of rotational analyses on spectroscopic experiments. 相似文献
8.
Ground State Energy Calculations of Isoelectronic Series of He in Double-Zeta Approximation Using Coulomb Potential with Noninteger Indices 下载免费PDF全文
Using formulae for one- and two-electron integrals of Coulomb interaction potential fk (r) = r^-k with non-integer indices k established by one of the authors with the help of complete orthonormal sets of ψ^α-exponential-type orbitals (α = 1, 0,-1,-2,…), we perform the calculations for isoelectronic series of the He atom containing nuclear charges from 2 to 10, where k = 1 - μ (-1 〈 μ 〈 0). For this purpose we have used the double-zeta approximation, the configuration interaction and coupled-cluster methods employing the integer-n Slater-type orbitals as basis sets. It is demonstrated that the results of calculations obtained are better than the numerical Hartree-Fock values. 相似文献
9.
D. Liu 《Applied Surface Science》2005,252(5):1780-1784
The forming abilities of monatomic chains (MC) of several fcc and bcc metals stretched in three principal crystallographic orientations of [1 1 1], [1 0 0] and [1 1 0] are analyzed in terms of a ratio between Peierls stress of a bulk crystal with dislocations (τp) and theoretical shear stress of a monatomic chain (τm). It is found that the structure and orientation dependent τm/τp values are proportional to the forming abilities of MC while τm/τp is a function of Possion's ratio ν. The above considerations are in agreement with known experimental and simulation results of Au. In addition, Nb as a candidate for MC formation is suggested. 相似文献
10.
11.
Ji Oon Lee 《Journal of statistical physics》2009,134(1):1-18
It is well known that the ground state energy of a three dimensional dilute Bose gas in the thermodynamic limit is E=4π
a
ρ
N when the particles interact via a non-negative, finite range, spherically symmetric, two-body potential. Here, N is the number of particles, ρ is the density of the gas, and a is the scattering length of the potential. In this paper, we prove the same result without the non-negativity condition on
the potential, provided the negative part is small. 相似文献
12.
Xinrui Miao Li XuChenyi Liao Zhuomin LiJian Zhou Wenli Deng 《Applied Surface Science》2011,257(10):4559-4565
Self-assembled monolayers of hexadecyl palmitate (HP) and 3,3′-thiodipropionic acid di-n-octadecyl ester (TADE) physisorbed on highly oriented pyrolytic graphite (HOPG) are investigated using scanning tunneling microscope (STM) and computer simulation. Both molecules form alkane-like linear shapes to maximize the interactions with substrate when they adsorb on HOPG surface. The HP molecules self-assemble into lamellae with the chain-trough angle of 48°, which is the result of a shifting 3/2 units from the adjacent molecule in a lamella. Based on the simulation insights combined with STM images, we confirm that a perpendicular orientation appears in which the HP molecular backbone is rotated 90° with respect to the substrate such that the carbonyl points away from the HOPG surface. TADE molecules form three kinds of configurations with chain-trough angles of 90°, 72° and 60° by shifting 0, 1/2 and 1 units from their adjacent molecules, respectively. The bright stripes in STM images reveal the electron density distribution of the part between two ester groups. The energy differences of three TADE adsorption configurations by molecular mechanics (MM) simulation are used to explain the structural coexistence phenomenon. It is also shown that lattice match between alkyl chain of molecules and HOPG substrate could change molecular conformation upon self-assembly. 相似文献
13.
Transmission properties of photonic crystal (PC) waveguides with discretely modulated exit surfaces are investigated numerically using the finite-difference time-domain (FDTD) method. Unlike the case of periodically modulated surfaces, where the transmission beam tends to be a single and directional beam, when the exit surfaces are modulated only at several discrete points, the emission power tends to split into multiple and directional beams. We explain this phenomenon using a multiple point source interference model. Based on these results, we propose a 1-to-N beam splitter, and numerically realized high efficiency coupling between a PC sub-wavelength waveguide and three traditional dielectric waveguides with a total efficiency larger than 92%. This simple, easy fabrication, and controllable mechanism may find more potential applications in integrated optical circuits. 相似文献
14.
ZHAO Wei-Qin 《理论物理通讯》2002,38(1):15-18
The newly developed iterative method based on
Green function defined by
quadratures along a single trajectory is combined with the variational method
to solve the ground state quantum wave function for central potentials.
As an example, the method is applied to discuss the ground state solution of
Yukawa potential, using Hulthen solution as the trial function. 相似文献
15.
ZHAO Wei-Qin 《理论物理通讯》2002,38(7)
The newly developed iterative method based on Green function defined by quadratures along a single trajectory is combined with the variational method to solve the ground state quantum wave function for central potentials.As an example, the method is applied to discuss the ground state solution of Yukawa potential, using Hulthen solution as the trial function. 相似文献
16.
G.A. Chass S. Lovas R.F. Murphy I.G. Csizmadia 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,20(3):481-497
An exhaustive ab initio and DFT search for energetically stable conformers from the topologically possible set was undertaken on the N-acetyl-phenylalanyl-N-methylamide
and N-acetyl-tyrosyl-N-methylamide systems. The geometries of all 81 phenylalanyl and 162 tyrosyl possible rotamers, described
under the rules outlined by Multi-Dimensional Conformational Analysis (MDCA), were attempted at each of the RHF/3-21G, RHF/6-31G(d)
and B3LYP/6-31G(d) levels of theory. A total of 32 and 66 stable conformational minima were found for the phenylalanyl and
tyrosyl amino acid diamides, respectively, at the B3LYP/6-31G(d) level. From the tyrosyl set, 33 unique conformers emerge
when the orientation of the A
i
3
dihedral angle (p-OH orientation) is disregarded. A total of 31 conformers were common to both sets and showed nearly identical geometries.
The comparison of the optimized DFT geometries of the two systems showed near by perfect linear fits with R2 values of 0.9997, 0.9994, 0.9997, and 0.9996 for the φ
i
, ψ
i
, A
i
1
, and A
i
2
dihedral angles, respectively. Relative energies of the matching 31 conformers also fitted to a linear plot with an R2 value of 0.9985. The geometric centroid of the aromatic ring in the sidechain of both systems was found to be within 4.1
?of the H and O atoms of the peptide groups, in 21 and 2 of the conformers, respectively. None of the non-matching conformers
showed any such interaction distance ≤4.1 ?.
Received 1st February 2002 / Received in final form 28 May 2002 Published online 13 September 2002 相似文献
17.
The adsorption structure and hydrogen-bonded complexes of alkane and alkene derivatives self-assembled on HOPG were studied by scanning tunneling microscopy (STM) and Molecular Mechanics (MM) simulations. The effect of different interior -CHCH- conformations and functional groups in molecules on the structure and stability of self-assembled monolayers was considered. It was found that octadecanol and trans-oleic acid could form stable structure on HOPG and their high-resolution images could be obtained by STM. Octadecanol exhibited two kinds of packing by alkyl-alkyl and adsorbate-substrate interactions. The interior trans-CHCH- group in trans-oleic acid had a slight influence on the self-assembly configuration. However, owing to the cis-double bond in the interior of cis-oleyamine molecule, the ordered monolayer could not be easily imaged by STM at ambient conditions. The adsorption conformations of three kinds of molecules on HOPG surface were optimized by MM simulation, respectively. The analysis of hydrogen-bond interactions by computation stimulation also revealed that the stability of cis-oleyamine on HOPG was the worst. These results demonstrated that molecular self-assembly and its stability could be significantly tailored by changing the molecular structure. 相似文献
18.
基态UC2分子的结构和势能函数 总被引:5,自引:0,他引:5
采用密度泛函理论 (DFT)的B3LYP方法和相对论有效原子实势理论模型 (RECP) ,对UC2 分子可能的结构进行优化计算 ,得到UC2 分子稳定构型为角形C -U -C(C2v) ;由微观可逆性原理 ,判断了UC2 分子的离解极限 ;并且导出了基态UC2 分子 (X 5B1)的多体项展式势能函数 ,其势能面等值图展现了C -U -C(C2v)稳定结构 ;根据势能面等值图 ,讨论了C +UC(X 3 П)反应和U +C2 (X 1∑+ g)反应的势能面静态特征 相似文献
19.
I. Shim K.A. Gingerich 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》1999,7(2):163-172
The low-lying electronic states of the molecule FeC have been investigated by performing all electron ab initio multi-configuration self-consistent-field (CASSCF) and multi reference configuration interaction (MRCI) calculations. The
relativistic corrections for the one-electron Darwin contact term and the relativistic mass-velocity correction have been
determined in perturbation calculations. The electronic structure of the FeC molecule is interpreted as antiferromagnetic
couplings of the localized angular momenta of the ions and resulting in a triple bond in the valence bond sense. The electronic ground state is confirmed as being . The spectroscopic constants for the ground state and eleven excited states have been derived from the results of the MRCI
calculations. The spectroscopic constants for the ground state have been determined as and ,and for the low-lying state as and . The values for the ground state agree well with the available experimental data. The FeC molecule is polar with charge transfer
from Fe to C. The dipole moment has been determined as in the ground state and as 1.51 D in the state. From the results of the MRCI calculations the dissociation energy, , is determined as 2.79 eV, and D0 as 2.74 eV.
Received: 2 October 1998 / Received in final form: 30 March 1999 相似文献